/GSH GSH-H_tt_324_OptFreq

Title:	/GSH GSH-H_tt_324_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302166
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_324_OptFreq
N	-3.090741	1.659902	0.690327
H	-2.846202	2.608861	0.442685
C	-4.459638	1.361867	1.095514
H	-4.435671	0.637664	1.912777
C	-5.319437	0.810208	-0.048356
O	-6.300540	1.369165	-0.442995
C	-2.177496	0.703496	0.506168
C	-0.776238	1.157771	0.081422
O	-2.423395	-0.496434	0.646161
N	0.035189	-0.040696	0.023705
H	-0.365417	1.831884	0.837150
C	-0.778808	1.882145	-1.278017
H	-0.470950	-0.907297	0.145805
H	0.231452	1.863219	-1.679115
H	-1.435889	1.368274	-1.981718
O	-4.894815	-0.347574	-0.574506
H	-4.099258	-0.658026	-0.106917
H	-4.923399	2.280001	1.444860
S	-1.348294	3.597065	-1.209979
H	-0.299588	4.075983	-0.528950
C	1.377548	0.010037	0.038550
O	2.016256	1.051276	0.002534
C	2.078905	-1.345631	0.121634
H	2.087187	-1.649212	1.172878
H	1.520979	-2.106912	-0.423219
C	3.503854	-1.198629	-0.401281
H	3.926451	-0.294621	0.046870
H	3.492794	-1.042116	-1.484741
C	4.396582	-2.390933	-0.065856
H	4.404517	-2.588388	1.006399
N	5.817794	-2.046470	-0.462792
H	5.878683	-1.938000	-1.477794
H	6.103574	-1.169580	-0.023779
C	3.958029	-3.661761	-0.784551
O	3.014830	-4.302511	-0.443787
O	4.743371	-3.920237	-1.848649
H	4.412645	-4.708789	-2.304204
H	6.479847	-2.777821	-0.199140

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.458383
N1	C7	1.335157
N1	H2	1.010767
C3	C5	1.533630
C3	H4	1.092229
C3	H18	1.086318
C5	O16	1.340745
C5	O6	1.196134
C7	C8	1.533068
C7	O9	1.232841
C8	C12	1.540389
C8	N10	1.448471
C8	H11	1.092853
N10	C21	1.343399
N10	H13	1.010981
C12	S19	1.808285
C12	H15	1.091336
C12	H14	1.087135
O16	H17	0.973617
S19	H20	1.339010
C21	C23	1.528607
C21	O22	1.222057
C23	C26	1.524969
C23	H24	1.094232
C23	H25	1.089814
C26	C29	1.526782
C26	H28	1.094762
C26	H27	1.093919
C29	C34	1.524420
C29	N31	1.515274
C29	H30	1.090313
N31	H32	1.022596
N31	H33	1.021440
N31	H38	1.021127
C34	O36	1.347545
C34	O35	1.190086
O36	H37	0.968878

Total SCF energy

	Value	Units
Total Energy	-1406.21591512	Eh
Nuclear Repulsion	1706.00902418	Eh
Electronic Energy	-3112.22493931	Eh
One Electron Energy	-5297.88075796	Eh
Two Electron Energy	2185.65581866	Eh
Potential Energy	-2806.81842791	Eh
Kinetic Energy	1400.60251279	Eh
Virial Ratio	2.00400785
Dispersion correction	-0.075275085	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.79492	-9.04089	10.75403
y	-3.17262	-0.06778	-3.24040
z	1.94088	-1.62526	0.31562
μ [Debye]			28.55979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21591512	Eh
Final Single Point Energy	-1406.29633583
Nuclear Repulsion	1706.00902418	Eh
Zero point vibrational energy	0.31039868	Eh
Dispersion correction	-0.075275085	Eh


Total enthalpy	-1405.96064876	Eh
Final Gibbs free energy	-1406.02791701	Eh

Report data

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